2-{1-benzyl-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 482380
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H28N4O/c1-16-18(13-21(2)20-16)14-22-9-10-23(19(15-22)8-11-24)12-17-6-4-3-5-7-17/h3-7,13,19,24H,8-12,14-15H2,1-2H3
• InChIKey: DLGIZYHZNDYSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-benzyl-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2404583
• LogD (pH = 7.4): 0.5322574
• Log P: 1.4750903
• Molar Refractivity: 109.5862 cm^3
• Polarizability: 37.93093 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -1.65
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6